|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H14Cl2N4O2/c21-14-3-6-16(19(22)9-14)17-10-24-11-18(17)20(25-8-7-23-12-25)13-1-4-15(5-2-13)26(27)28/h1-12,20,24H
|
|
chemicalCompound:standardIn... |
KPLVYZXXTSLABZ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[O-][N+](=O)c1ccc(cc1)C(c2c[nH]cc2c3ccc(Cl)cc3Cl)n4ccnc4
|
|
chemicalCompound:molecularF... |
C20 H14 Cl2 N4 O2
|
|
chemicalCompound:moleculeId |
222519
|
|
chemicalCompound:mwFreebase |
413.257
|
|
chemicalCompound:alogp |
4.954
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
79.43
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
5.493
|
|
chemicalCompound:acdLogD |
5.462
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
413.257
|
|
chemicalCompound:acdMostBpk... |
6.229
|
|
chemicalCompound:chemblId |
CHEMBL131629
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:1265449,
activity:1265450,
activity:1265451,
activity:1265452,
activity:1265453,
activity:1265454,
activity:1265455,
activity:1265456,
activity:1265457,
activity:1265458,
activity:1265459,
activity:1265460,
activity:1265461,
activity:1265462,
activity:1265463,
activity:1265464
|
